4-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-N-prop-2-enyl-1,3-thiazol-2-amine

C14H16N6S — CID 8961761

IUPAC4-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-N-prop-2-enyl-1,3-thiazol-2-amine
SMILESC=CCNc1nc(-c2cc(C)n(-c3ncn[nH]3)c2C)cs1
InChIInChI=1S/C14H16N6S/c1-4-5-15-14-18-12(7-21-14)11-6-9(2)20(10(11)3)13-16-8-17-19-13/h4,6-8H,1,5H2,2-3H3,(H,15,18)(H,16,17,19)
InChIKeyAOEXDRMFWFFFOH-UHFFFAOYSA-N
MW300.39 g/mol
LogP2.93
Rot. Bonds5

About 4-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-N-prop-2-enyl-1,3-thiazol-2-amine

4-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-N-prop-2-enyl-1,3-thiazol-2-amine (PubChem CID 8961761) has the molecular formula C14H16N6S and a molecular weight of 300.39 g/mol. Its IUPAC name is 4-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-N-prop-2-enyl-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-N-prop-2-enyl-1,3-thiazol-2-amine
PubChem CID8961761
Molecular FormulaC14H16N6S
Molecular Weight300.39 g/mol
Exact Mass300.12
IUPAC Name4-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-N-prop-2-enyl-1,3-thiazol-2-amine
SMILESC=CCNc1nc(-c2cc(C)n(-c3ncn[nH]3)c2C)cs1
InChIInChI=1S/C14H16N6S/c1-4-5-15-14-18-12(7-21-14)11-6-9(2)20(10(11)3)13-16-8-17-19-13/h4,6-8H,1,5H2,2-3H3,(H,15,18)(H,16,17,19)
InChIKeyAOEXDRMFWFFFOH-UHFFFAOYSA-N
XLogP2.93
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.39
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-N-prop-2-enyl-1,3-thiazol-2-amine?
The IUPAC name of 4-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-N-prop-2-enyl-1,3-thiazol-2-amine (CID 8961761) is 4-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-N-prop-2-enyl-1,3-thiazol-2-amine.
What is the SMILES notation for 4-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-N-prop-2-enyl-1,3-thiazol-2-amine?
The canonical SMILES for 4-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-N-prop-2-enyl-1,3-thiazol-2-amine is C=CCNc1nc(-c2cc(C)n(-c3ncn[nH]3)c2C)cs1.
What is the InChIKey of 4-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-N-prop-2-enyl-1,3-thiazol-2-amine?
The InChIKey is AOEXDRMFWFFFOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N6S/c1-4-5-15-14-18-12(7-21-14)11-6-9(2)20(10(11)3)13-16-8-17-19-13/h4,6-8H,1,5H2,2-3H3,(H,15,18)(H,16,17,19).
What are the key properties of 4-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-N-prop-2-enyl-1,3-thiazol-2-amine?
4-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-N-prop-2-enyl-1,3-thiazol-2-amine has a molecular weight of 300.39 g/mol, XLogP of 2.93, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-N-prop-2-enyl-1,3-thiazol-2-amine is sourced from PubChem (CID 8961761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).